CID 25210493

1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

Structural Information

Molecular Formula
C18H18F2N2O6S2
SMILES
C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F
InChI
InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2
InChIKey
SHWNKRPMUBFWKE-UHFFFAOYSA-N
Compound name
1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

43
Patents

460.05743 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.06471 198.5
[M+Na]+ 483.04665 205.5
[M-H]- 459.05015 203.6
[M+NH4]+ 478.09125 202.5
[M+K]+ 499.02059 202.2
[M+H-H2O]+ 443.05469 188.4
[M+HCOO]- 505.05563 198.7
[M+CH3COO]- 519.07128 224.5
[M+Na-2H]- 481.03210 202.4
[M]+ 460.05688 197.5
[M]- 460.05798 197.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe